python_packaging/src/gmxapi/version.py

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  34
  35 """
  36 gmxapi version and release information.
  37
  38 The ``gmxapi.__version__`` attribute contains a :pep:`version string <440>`.
  39 The more general way to access the package version is with the
  40 :py:mod:`pkg_resources <https://setuptools.readthedocs.io/en/latest/pkg_resources.html>` module::
  41
  42     pkg_resources.get_distribution('gmxapi').version
  43
  44 `gmxapi.version` module functions `api_is_at_least()` and `has_feature()`
  45 support additional convenience and introspection.
  46
  47 .. versionchanged:: 0.2
  48
  49     This module no longer provides public data attributes.
  50     Instead, use the module functions or
  51     :py:mod:`packaging.version <https://packaging.pypa.io/en/latest/version/>`.
  52
  53 .. seealso::
  54
  55     Consider https://packaging.pypa.io/en/latest/version/ for programmatic
  56     handling of the version string. For example::
  57
  58         from packaging.version import parse
  59         gmxapi_version = pkg_resources.get_distribution('gmxapi').version
  60         if parse(gmxapi_version).is_prerelease:
  61             print('The early bird gets the worm.')
  62
  63 .. todo:: Use pkg_resources.get_distribution('gmxapi').version and
  64           "development installations" instead of relying on or publicizing
  65           a __version__ attribute.
  66 """
  67 import warnings
  68
  69 from .exceptions import FeatureNotAvailableError
  70
  71 # TODO: Version management policy and procedures.
  72 _major = 0
  73 _minor = 3
  74 _micro = 0
  75 _suffix = 'b1'
  76
  77 # Reference https://www.python.org/dev/peps/pep-0440/
  78 # and https://packaging.pypa.io/en/latest/version/
  79 __version__ = '{major}.{minor}.{micro}{suffix}'.format(major=_major,
  80                                                        minor=_minor,
  81                                                        micro=_micro,
  82                                                        suffix=_suffix)
  83
  84 # Features added since the initial gmxapi prototype, targeted for version 0.1.
  85 _named_features_0_0 = ['fr1', 'fr3', 'fr7', 'fr15']
  86 # Features named since the finalization of the 0.1 specification with GROMACS 2020.
  87 _named_features_0_1 = []
  88 # Named features describe functionality or behavior introduced since the last
  89 # major release, and should be described in gmxapi documentation or issue
  90 # tracking system. Note that, as features become part of the specification,
  91 # conditionals depending on them should be phased out of the package source. At
  92 # major releases, the named feature list should be reset to empty. Optionally,
  93 # we could raise a DeprecationWarning for calls to has_feature() for features
  94 # that have become part of the specification, at least for a few minor release or
  95 # a few years, to avoid introducing errors to client code.
  96 #
  97 # Bugs and bug fixes may be indicated with names consisting of tracked issue URLs.
  98 #
  99 # Features consisting of 'fr' and a numeric suffix are the functional requirements
 100 # described in roadmap.rst, as described at https://gitlab.com/gromacs/gromacs/-/issues/2893
 101 #
 102 # fr1: wrap importable Python code.
 103 # fr2: output proxy establishes execution dependency (superseded by fr3)
 104 # fr3: output proxy can be used as input
 105 # fr4: dimensionality and typing of named data causes generation of correct work topologies
 106 # fr5: explicit many-to-one or many-to-many data flow
 107 # fr7: Python bindings for launching simulations
 108 # fr8: gmx.mdrun understands ensemble work
 109 # fr9: MD plugins
 110 # fr10: fused operations for use in looping constructs
 111 # fr11: Python access to TPR file contents
 112 # fr12: Simulation checkpoint handling
 113 # fr13: ``run`` module function simplifies user experience
 114 # fr14: Easy access to GROMACS run time parameters
 115 # fr15: Simulation input modification
 116 # fr16: Create simulation input from simulation output
 117 # fr17: Prepare simulation input from multiple sources
 118 # fr18: GROMACS CLI tools receive improved Python-level support over generic commandline_operations
 119 # fr19: GROMACS CLI tools receive improved C++-level support over generic commandline_operations
 120 # fr20: Python bindings use C++ API for expressing user interface
 121 # fr21 User insulated from filesystem paths
 122 # fr22 MPI-based ensemble management from Python
 123 # fr23 Ensemble simulations can themselves use MPI
 124
 125
 126 def api_is_at_least(major_version, minor_version=0, patch_version=0):
 127     """Allow client to check whether installed module supports the requested API level.
 128
 129     Arguments:
 130         major_version (int): gmxapi major version number.
 131         minor_version (int): optional gmxapi minor version number (default: 0).
 132         patch_version (int): optional gmxapi patch level number (default: 0).
 133
 134     Returns:
 135         True if installed gmx package is greater than or equal to the input level
 136
 137     Note that if gmxapi.version.release is False, the package is not guaranteed to correctly or
 138     fully support the reported API level.
 139     """
 140     if not isinstance(major_version, int) or not isinstance(minor_version, int) or not isinstance(patch_version, int):
 141         raise TypeError('Version levels must be provided as integers.')
 142     if _major > major_version:
 143         return True
 144     elif _major == major_version and _minor >= minor_version:
 145         return True
 146     elif _major == major_version and _minor == minor_version and _micro >= patch_version:
 147         return True
 148     else:
 149         return False
 150
 151
 152 def has_feature(name='', enable_exception=False) -> bool:
 153     """Query whether a named feature is available in the installed package.
 154
 155     Between updates to the API specification, new features or experimental aspects
 156     may be introduced into the package and need to be detectable. This function
 157     is intended to facilitate code testing and resolving differences between
 158     development branches. Users should refer to the documentation for the package
 159     modules and API level.
 160
 161     The primary use case is, in conjunction with `api_is_at_least()`, to allow
 162     client code to robustly identify expected behavior and API support through
 163     conditional execution and branching. Note that behavior is strongly
 164     specified by the API major version number. Features that have become part of
 165     the specification and bug-fixes referring to previous major versions should
 166     not be checked with *has_feature()*. Using *has_feature()* with old feature
 167     names will produce a DeprecationWarning for at least one major version, and
 168     client code should be updated to avoid logic errors in future versions.
 169
 170     For convenience, setting ``enable_exception = True`` causes the function to
 171     instead raise a gmxapi.exceptions.FeatureNotAvailableError for unrecognized feature names.
 172     This allows extension code to cleanly produce a gmxapi exception instead of
 173     first performing a boolean check. Also, some code may be unexecutable for
 174     more than one reason, and sometimes it is cleaner to catch all
 175     `gmxapi.exceptions.Error` exceptions for a code block, rather than to
 176     construct complex conditionals.
 177
 178     Returns:
 179         True if named feature is recognized by the installed package, else False.
 180
 181     Raises:
 182         gmxapi.exceptions.FeatureNotAvailableError: If ``enable_exception == True`` and feature is not found.
 183
 184     """
 185     # First, issue a warning if the feature name is subject to removal because
 186     # of the history of the API specification.
 187     if api_is_at_least(0, 2):
 188         # For sufficiently advanced API versions, we want to warn that old
 189         # feature checks lose meaning and should no longer be checked.
 190         # We provide a suggestion with the API version that absorbed their
 191         # specification.
 192         if name in _named_features_0_0:
 193             warnings.warn(
 194                 'Old feature name. Use `api_is_at_least(0, 1)` instead of `has_feature({})`.'.format(name),
 195                 category=DeprecationWarning,
 196                 stacklevel=2
 197             )
 198
 199     # Check whether the feature is listed in the API specification amendments.
 200     if name in _named_features_0_0 + _named_features_0_1:
 201         return True
 202     else:
 203         if enable_exception:
 204             raise FeatureNotAvailableError('Feature {} not available.'.format(str(name)))
 205         return False